User`s guide

6. WebMO Administration
The name of the WebMO computational server displayed on the Choose Computational Engine
page is specified as the Server name in the System Manager. The name of each remote
computational servers is specified as the Server name in the Remote Server Manager.
It is possible to edit the *.html files in the {htmlBase} directory of a WebMO installation, so long
as only the displayed text is changed, i.e., form and javascript variables may not be changed..
However, beware that support cannot offered when files are directly edited, and edited files will
not survive the version upgrade process.
Calculation Templates
Each calculation type for a computational engine is defined by a job template file, e.g.,
gaussian.tmpl, which is located in the {cgiBase}/interfaces directory. Additional jobs may be
defined by adding to this template file. The syntax of job template files is described in online
documentation that may be accessed from any Help button. Scroll down to the bottom of the help
page, click on the 'Program' link, and then click on the 'Creating job templates' link.
Changes to template files in the WebMO {cgiBase}/interfaces directory affect all users. However,
WebMO Pro also permits users to define their own private templates by inserting a job template
file into their own WebMO directory, {userBase}/{username}. These calculation types will appear
only on that user’s Configure Job Options page.
Beware that global template files in the {cgiBase}/interfaces directory are overwritten with new
files in the version upgrade process. However, previous global template files are automatically
backed up by the upgrade, so that additional or customized calculation types can then be manually
copied to the upgraded template files.
Basis Set Choices
In order to not overwhelm the novice computational chemistry user, WebMO provides only a limit
range of basis set choices for each computational engine on the Configure Job Options page.
Advanced users may wish to extend this list to include their favorite basis sets.
In the file {htmlBase}/{engine}.html, there is a SELECT NAME="basisSet" section. Add
additional OPTON statements to this section following the format used for the other basis sets.
The new basis sets will then be available to all users.
Beware that changes to the global basis set choices in the {htmlBase}/{engine}.html file will not
survive the version upgrade process, as these files are overwritten with new files. Thus,
customized file should be backed up, so that the additional basis sets can be manually copied to
the upgraded template files.
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